diff --git a/python/converters/plovasp/elstruct.py b/python/converters/plovasp/elstruct.py index 8f375974..ca76b141 100644 --- a/python/converters/plovasp/elstruct.py +++ b/python/converters/plovasp/elstruct.py @@ -105,7 +105,7 @@ class ElectronicStructure: print "eigvals from LOCPROJ" self.eigvals = vasp_data.plocar.eigs self.ferw = vasp_data.plocar.ferw.transpose((2, 0, 1)) - self.efermi = vasp_data.plocar.efermi + self.efermi = vasp_data.doscar.efermi # For later use it is more convenient to use a different order of indices # [see ProjectorGroup.orthogonalization()] diff --git a/python/converters/plovasp/vaspio.py b/python/converters/plovasp/vaspio.py index f13e59e0..9cf49e94 100644 --- a/python/converters/plovasp/vaspio.py +++ b/python/converters/plovasp/vaspio.py @@ -88,7 +88,7 @@ class VaspData: self.doscar.from_file(vasp_dir) except (IOError, StopIteration): if efermi_required: -# raise Exception("Efermi cannot be read from DOSCAR") + raise Exception("Efermi cannot be read from DOSCAR") pass else: # TODO: This a hack. Find out a way to determine ncdij without DOSCAR @@ -240,8 +240,6 @@ class Plocar: self.nspin = 1 if self.ncdij == 1 else 2 self.nspin_band = 2 if self.ncdij == 2 else 1 - self.efermi = float(sline[4]) - plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128) proj_params = [{} for i in xrange(nproj)]